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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C5H12 (Propane, 2,2-dimethyl-)

B1B95/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2918 9 A1 2909  
2 A1 1367 -14 A1 1381  
3 A1 710 -23 A1 733  
4 A2 234 36 A2 198  
5 E 2991 36 E 2955  
6 E 1425 -26 E 1451  
7 E 1037 38 E 999  
8 E 315 -20 E 335  
9 T1 2991 16 T1 2975  
10 T1 1417 -44 T1 1461  
11 T1 914 -18 T1 932  
12 T1 296 93 T1 203  
13 T2 2992 33 T2 2959  
14 T2 2912 36 T2 2876  
15 T2 1453 -22 T2 1475  
16 T2 1333 -39 T2 1372  
17 T2 1228 -28 T2 1256  
18 T2 904 -21 T2 925  
19 T2 390 -28 T2 418  
The calculated vibrational frequencies were scaled by 0.9566

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.